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NCID-ZINC01756814

 MMsINC code: MMs02365097
Type: Neutral
Formula: C14H21N3O4
SMILES:   O=C1NC(=O)NC(C)=C1\C=C\C(=O)NC(CC(C)C)CO
InChI:   InChI=1/C14H21N3O4/c1-8(2)6-10(7-18)16-12(19)5-4-11-9(3)15-14(21)17-13(11)20/h4-5,8,10,18H,6-7H2,1-3H3,(H,16,19)(H2,15,17,20,21)/b5-4+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=27.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -2.76407  SlogP: 0.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112752  Sterimol/B1: 2.62228  Sterimol/B2: 3.00676  Sterimol/B3: 5.88537
  Sterimol/B4: 5.91701  Sterimol/L: 15.725 
 
 Surface and Volume Properties
  Accessible surface: 551.087  Positive charged surface: 360.169  Negative charged surface: 190.918  Volume: 278.375
  Hydrophobic surface: 286.985  Hydrophilic surface: 264.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.